methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C42H48N8O4 — CID 130401172

About methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 130401172) has the molecular formula C42H48N8O4 and a molecular weight of 728.90 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 130401172
• Molecular Formula: C42H48N8O4
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.38
• IUPAC Name: methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCC[C@H]5C(=O)NCc5cccnc5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H48N8O4/c1-26(2)37(49-42(53)54-3)41(52)50-21-7-11-36(50)39-45-25-35(48-39)31-18-14-29(15-19-31)28-12-16-30(17-13-28)34-24-44-38(47-34)32-9-4-5-10-33(32)40(51)46-23-27-8-6-20-43-22-27/h6,8,12-20,22,24-26,32-33,36-37H,4-5,7,9-11,21,23H2,1-3H3,(H,44,47)(H,45,48)(H,46,51)(H,49,53)/t32-,33+,36-,37?/m0/s1
• InChIKey: JIWHJJQGZKDXRP-SBWLYBDDSA-N
• XLogP: 7.16
• TPSA: 157.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 130401172) is methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCC[C@H]5C(=O)NCc5cccnc5)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is JIWHJJQGZKDXRP-SBWLYBDDSA-N. The full InChI is InChI=1S/C42H48N8O4/c1-26(2)37(49-42(53)54-3)41(52)50-21-7-11-36(50)39-45-25-35(48-39)31-18-14-29(15-19-31)28-12-16-30(17-13-28)34-24-44-38(47-34)32-9-4-5-10-33(32)40(51)46-23-27-8-6-20-43-22-27/h6,8,12-20,22,24-26,32-33,36-37H,4-5,7,9-11,21,23H2,1-3H3,(H,44,47)(H,45,48)(H,46,51)(H,49,53)/t32-,33+,36-,37?/m0/s1.

What are the key properties of methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 728.90 g/mol, XLogP of 7.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 130401172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).